2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide

C20H23N5O4 — CID 11625418

IUPAC2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide
SMILESCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c1-11-16(27)17(28)20(29-11)25-9-13(12-6-4-3-5-7-12)15-18(22-8-14(26)21-2)23-10-24-19(15)25/h3-7,9-11,16-17,20,27-28H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,16-,17-,20-/m1/s1
InChIKeyXDRLMKSDEQBWPX-WCYMFGLZSA-N
MW397.44 g/mol
LogP0.90
Rot. Bonds5

About 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide

2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide (PubChem CID 11625418) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide
PubChem CID11625418
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide
SMILESCNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O4/c1-11-16(27)17(28)20(29-11)25-9-13(12-6-4-3-5-7-12)15-18(22-8-14(26)21-2)23-10-24-19(15)25/h3-7,9-11,16-17,20,27-28H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,16-,17-,20-/m1/s1
InChIKeyXDRLMKSDEQBWPX-WCYMFGLZSA-N
XLogP0.90
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide?
The IUPAC name of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide (CID 11625418) is 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide.
What is the SMILES notation for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide?
The canonical SMILES for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide is CNC(=O)CNc1ncnc2c1c(-c1ccccc1)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide?
The InChIKey is XDRLMKSDEQBWPX-WCYMFGLZSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-16(27)17(28)20(29-11)25-9-13(12-6-4-3-5-7-12)15-18(22-8-14(26)21-2)23-10-24-19(15)25/h3-7,9-11,16-17,20,27-28H,8H2,1-2H3,(H,21,26)(H,22,23,24)/t11-,16-,17-,20-/m1/s1.
What are the key properties of 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide?
2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide has a molecular weight of 397.44 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylacetamide is sourced from PubChem (CID 11625418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).